5J6O

Crystal structure of a trans-AT PKS dehydratase domain of C0ZGQ7 from Brevibacillus brevis

PDB DOI: https://doi.org/10.2210/pdb5J6O/pdb

Classification: LYASE
Organism(s): Brevibacillus brevis NBRC 100599
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2016-04-05 Released: 2017-05-24
Deposition Author(s): Jakob, R.P., Herbst, D.A., Maier, T.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 3.19 Å
R-Value Free: 0.306
R-Value Work: 0.272
R-Value Observed: 0.275

wwPDB Validation 3D Report Full Report

This is version 1.1 of the entry. See complete history.

Literature

Crystal Structures of Dehydratase Domains from trans-AT Polyketide Biosynthetic Pathway

Jakob, R.P., Herbst, D.A., Muller, R., Maier, T.

To be published.

Macromolecule Content

Total Structure Weight: 35.42 kDa
Atom Count: 2,170
Modelled Residue Count: 278
Deposited Residue Count: 321
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Putative polyketide synthase	A	321	Brevibacillus brevis NBRC 100599	Mutation(s): 0 Gene Names: BBR47_39890
UniProt
Find proteins for C0ZGQ7 (Brevibacillus brevis (strain 47 / JCM 6285 / NBRC 100599)) Explore C0ZGQ7 Go to UniProtKB: C0ZGQ7
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	C0ZGQ7
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
MG Query on MG Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A]	B [auth A]	MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 3.19 Å
R-Value Free: 0.306
R-Value Work: 0.272
R-Value Observed: 0.275
Space Group: P 4₁ 2 2

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 63.5	α = 90
b = 63.5	β = 90
c = 145.22	γ = 90

Software Package:

Software Name	Purpose
PHENIX	refinement
XDS	data reduction
XSCALE	data scaling
PHASER	phasing

Structure Validation

View Full Validation Report

Entry History

Deposition Data

Released Date: 2017-05-24

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2017-05-24
Type: Initial release
Version 1.1: 2024-01-10
Changes: Data collection, Database references, Refinement description

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.